13C and 1H hyperfine tensors for polyacetylene analyzed in terms of π-σ electron coulombic interactions

Hans Thomann; John F. Cline; Brian M. Hoffman; H. Kim; A. Morrobel-Sosa; Brace H. Robinson; Larry R. Dalton

doi:10.1021/j100256a037

¹³C and ¹H hyperfine tensors for polyacetylene analyzed in terms of π-σ electron coulombic interactions

Hans Thomann, John F. Cline, Brian M. Hoffman, H. Kim, A. Morrobel-Sosa, Brace H. Robinson, Larry R. Dalton^*

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

Abstract

The theory of Karplus and Fraenkel is employed to analyze the effect of on-site π-σ electron Coulombic interactions in determining the ¹³C and ¹H hyperfine interaction tensors for polyacetylene. Relative signs of hyperfine tensors have been determined by electron-nuclear-nuclear triple resonance experiments; theoretical analysis permits the absolute signs of all tensor elements to be unambiguously assigned. Moreover, it is shown that a ¹³C and ¹H tensor can be self-consistently associated pairwise with a given unpaired spin density at carbon.

Original language	English (US)
Pages (from-to)	1994-1996
Number of pages	3
Journal	Journal of physical chemistry
Volume	89
Issue number	10
DOIs	https://doi.org/10.1021/j100256a037
State	Published - 1985

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General Engineering
Physical and Theoretical Chemistry

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title = "13C and 1H hyperfine tensors for polyacetylene analyzed in terms of π-σ electron coulombic interactions",

abstract = "The theory of Karplus and Fraenkel is employed to analyze the effect of on-site π-σ electron Coulombic interactions in determining the 13C and 1H hyperfine interaction tensors for polyacetylene. Relative signs of hyperfine tensors have been determined by electron-nuclear-nuclear triple resonance experiments; theoretical analysis permits the absolute signs of all tensor elements to be unambiguously assigned. Moreover, it is shown that a 13C and 1H tensor can be self-consistently associated pairwise with a given unpaired spin density at carbon.",

author = "Hans Thomann and Cline, {John F.} and Hoffman, {Brian M.} and H. Kim and A. Morrobel-Sosa and Robinson, {Brace H.} and Dalton, {Larry R.}",

year = "1985",

doi = "10.1021/j100256a037",

language = "English (US)",

volume = "89",

pages = "1994--1996",

journal = "Journal of physical chemistry",

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T1 - 13C and 1H hyperfine tensors for polyacetylene analyzed in terms of π-σ electron coulombic interactions

AU - Thomann, Hans

AU - Cline, John F.

AU - Hoffman, Brian M.

AU - Kim, H.

AU - Morrobel-Sosa, A.

AU - Robinson, Brace H.

AU - Dalton, Larry R.

PY - 1985

Y1 - 1985

N2 - The theory of Karplus and Fraenkel is employed to analyze the effect of on-site π-σ electron Coulombic interactions in determining the 13C and 1H hyperfine interaction tensors for polyacetylene. Relative signs of hyperfine tensors have been determined by electron-nuclear-nuclear triple resonance experiments; theoretical analysis permits the absolute signs of all tensor elements to be unambiguously assigned. Moreover, it is shown that a 13C and 1H tensor can be self-consistently associated pairwise with a given unpaired spin density at carbon.

AB - The theory of Karplus and Fraenkel is employed to analyze the effect of on-site π-σ electron Coulombic interactions in determining the 13C and 1H hyperfine interaction tensors for polyacetylene. Relative signs of hyperfine tensors have been determined by electron-nuclear-nuclear triple resonance experiments; theoretical analysis permits the absolute signs of all tensor elements to be unambiguously assigned. Moreover, it is shown that a 13C and 1H tensor can be self-consistently associated pairwise with a given unpaired spin density at carbon.

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U2 - 10.1021/j100256a037

DO - 10.1021/j100256a037

M3 - Article

AN - SCOPUS:0342426288

SN - 0022-3654

VL - 89

SP - 1994

EP - 1996

JO - Journal of physical chemistry

JF - Journal of physical chemistry

IS - 10

ER -

¹³C and ¹H hyperfine tensors for polyacetylene analyzed in terms of π-σ electron coulombic interactions

Abstract

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